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3,5-Dimethylbenzeneacetonitrile
CAS: 39101-54-7 | C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39101-54-7
Molecular Formula:
C10H11N
Molecular Weight:
145.20499999999998 g/mol
Names and Synonyms:
3,5-Dimethylbenzeneacetonitrile
Benzeneacetonitrile, 3,5-dimethyl-
Acetonitrile, (3,5-xylyl)-
3,5-Dimethylbenzeneacetonitrile
(3,5-Dimethylphenyl)acetonitrile
3,5-Dimethylbenzyl cyanide
2-(3,5-Dimethylphenyl)acetonitrile
1-Cyanomethyl-3,5-dimethylbenzene
Identifiers:
SMILES:
Cc1cc(C)cc(CC#N)c1
InChI:
InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.20 g/mol | Legacy Database |
| cas-boiling-point | 132 °C None | Legacy Database |
| cas-canonical-smile | N#CCC=1C=C(C=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LMUKNQSVBFEUKR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45 °C None | Legacy Database |
| cas-name | 3,5-Dimethylbenzeneacetonitrile None | Legacy Database |
| LogP | 2.3695200000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.233000000000025 | RDKit |
